# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:15:32 2022
#   Inital geometry file: a 212 line input string
#   Ligand name: N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1CNC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NC(=O)C(=O)c3c[nH]c4ccccc34
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 L3T  L3T  N-(2,2-dimethylpropyl)-N~2~-[1H-indol-3-yl(oxo)acetyl]-L-asparaginyl-N-(2-methylbenzyl)-3-pyridin-4-yl-L-alaninamide  ligand  86  46  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L3T
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 L3T  C1    C  CR56  0   0.354  -6.0616   3.2167   0.9969
 L3T  N2    N  NR15  0  -0.671  -5.2613   2.9986   2.0940
 L3T  C3    C  CR15  0   0.018  -4.3107   2.1006   1.8072
 L3T  C4    C  CR5   0  -0.137  -4.4455   1.6821   0.4901
 L3T  C5    C  CR56  0   0.085  -5.5803   2.4020  -0.0433
 L3T  C6    C  CR16  0  -0.363  -6.2316   2.4419  -1.2800
 L3T  C7    C  CR16  0  -0.253  -7.3211   3.2810  -1.4312
 L3T  C8    C  CR16  0  -0.280  -7.7796   4.0830  -0.3775
 L3T  C9    C  CR16  0  -0.294  -7.1546   4.0629   0.8553
 L3T  C10   C  C     0   0.179  -3.6415   0.7520  -0.2536
 L3T  C11   C  C     0   0.491  -2.4467   0.0599   0.4322
 L3T  O12   O  O     0  -0.409  -3.8574   0.4905  -1.4263
 L3T  O13   O  O     0  -0.463  -2.2172   0.1701   1.6240
 L3T  N14   N  N     0  -0.409  -0.6511   3.7945  -0.5010
 L3T  C16   C  CH2   0  -0.381   6.5896  -0.7838  -0.2909
 L3T  C17   C  CR6   0   0.073   7.6632   0.2723  -0.2474
 L3T  C18   C  CR6   0   0.072   7.7319   1.2034   0.7995
 L3T  C19   C  CR16  0  -0.295   8.7546   2.1483   0.7819
 L3T  C20   C  CR16  0  -0.252   9.6900   2.1886  -0.2436
 L3T  C21   C  CR16  0  -0.261   9.6165   1.2686  -1.2776
 L3T  C22   C  CR16  0  -0.298   8.6048   0.3181  -1.2706
 L3T  CL23  C  CH3   0  -0.745   6.7325   1.2147   1.9196
 L3T  N24   N  NH1   0  -0.628  -1.7147  -0.6542  -0.4279
 L3T  C25   C  C     0   0.567   4.1827  -0.4990   0.1804
 L3T  C26   C  CH1   0  -0.213   2.9421   0.2895  -0.2347
 L3T  C28   C  CH2   0  -0.531   2.9571   1.6675   0.4648
 L3T  C30   C  CR6   0   0.227   1.7130   2.4416   0.1522
 L3T  C31   C  CR16  0  -0.371   0.5858   2.3611   0.9611
 L3T  C32   C  CR16  0  -0.059  -0.5611   3.0479   0.5921
 L3T  C33   C  CR16  0  -0.062   0.4285   3.8749  -1.2719
 L3T  C34   C  CR16  0  -0.359   1.6196   3.2254  -0.9922
 L3T  C35   C  C     0   0.589   0.6863  -0.5498  -0.6857
 L3T  C36   C  CH1   0  -0.233  -0.4868  -1.3157  -0.0749
 L3T  O37   O  O     0  -0.471   0.6241  -0.0987  -1.8156
 L3T  C38   C  CH2   0  -0.580  -0.4790  -2.7552  -0.5783
 L3T  C39   C  C     0   0.574  -1.5624  -3.5776   0.0961
 L3T  N40   N  NH1   0  -0.640  -2.1632  -4.4740  -0.7006
 L3T  O41   O  O     0  -0.492  -1.8292  -3.4285   1.2793
 L3T  C42   C  CH2   0  -0.259  -3.1536  -5.4297  -0.2590
 L3T  C43   C  CT    0  -0.100  -2.6139  -6.8518  -0.0340
 L3T  C44   C  CH3   0  -0.650  -2.0378  -7.4079  -1.3364
 L3T  C45   C  CH3   0  -0.639  -1.5323  -6.8546   1.0448
 L3T  C46   C  CH3   0  -0.643  -3.7898  -7.7189   0.4153
 L3T  H3    H  HCR5  0   0.309  -3.5943   1.8102   2.5548
 L3T  H6    H  HCR6  0   0.252  -5.8970   1.8316  -2.1058
 L3T  H7    H  HCR6  0   0.254  -7.8321   3.3208  -2.3844
 L3T  H8    H  HCR6  0   0.258  -8.6357   4.7270  -0.5293
 L3T  H9    H  HCR6  0   0.269  -7.5005   4.6800   1.6743
 L3T  HN15  H  HNH1  0   0.407   5.1887   0.3922  -1.3329
 L3T  H16   H  HCH2  0   0.271   6.5476  -1.3419   0.6442
 L3T  H16A  H  HCH2  0   0.273   6.8205  -1.5073  -1.0764
 L3T  H19   H  HCR6  0   0.248   8.8213   2.8671   1.5902
 L3T  H20   H  HCR6  0   0.255  10.4740   2.9345  -0.2293
 L3T  H21   H  HCR6  0   0.254  10.3388   1.2869  -2.0830
 L3T  H22   H  HCR6  0   0.252   8.5451  -0.4054  -2.0753
 L3T  HL23  H  HCH3  0   0.242   6.4678   0.2124   2.2560
 L3T  HL2A  H  HCH3  0   0.255   7.1174   1.7614   2.7795
 L3T  HL2B  H  HCH3  0   0.251   5.8054   1.7055   1.6174
 L3T  HN24  H  HNH1  0   0.406  -1.9836  -0.6303  -1.4012
 L3T  H26   H  HCH1  0   0.298   2.9394   0.4414  -1.3152
 L3T  H28   H  HCH2  0   0.274   3.0497   1.5186   1.5434
 L3T  H28A  H  HCH2  0   0.274   3.8386   2.2205   0.1350
 L3T  HN29  H  HNH1  0   0.404   1.7224  -0.8446   1.0404
 L3T  H31   H  HCR6  0   0.262   0.5882   1.7688   1.8672
 L3T  H32   H  HCR6  0   0.257  -1.4461   2.9920   1.2159
 L3T  H33   H  HCR6  0   0.261   0.3447   4.4907  -2.1607
 L3T  H34   H  HCR6  0   0.262   2.4611   3.3302  -1.6659
 L3T  H36   H  HCH1  0   0.288  -0.4114  -1.3196   1.0120
 L3T  H38   H  HCH2  0   0.274  -0.5709  -2.7808  -1.6664
 L3T  H38A  H  HCH2  0   0.295   0.4840  -3.2136  -0.3342
 L3T  HN40  H  HNH1  0   0.401  -1.8908  -4.5028  -1.6694
 L3T  H42   H  HCH2  0   0.247  -3.6023  -5.0560   0.6620
 L3T  H42A  H  HCH2  0   0.245  -3.9472  -5.4623  -1.0102
 L3T  H44   H  HCH3  0   0.224  -1.1715  -6.8341  -1.6717
 L3T  H44A  H  HCH3  0   0.230  -1.7079  -8.4401  -1.2040
 L3T  H44B  H  HCH3  0   0.224  -2.7792  -7.3989  -2.1388
 L3T  H45   H  HCH3  0   0.223  -1.8975  -6.4326   1.9825
 L3T  H45A  H  HCH3  0   0.225  -1.1969  -7.8740   1.2462
 L3T  H45B  H  HCH3  0   0.223  -0.6562  -6.2813   0.7368
 L3T  H46   H  HCH3  0   0.225  -4.5819  -7.7432  -0.3369
 L3T  H46A  H  HCH3  0   0.229  -3.4680  -8.7477   0.5872
 L3T  H46B  H  HCH3  0   0.225  -4.2262  -7.3500   1.3467
 L3T  HN2   H  HNR5  0   0.426  -5.3654   3.4482   2.9902
 L3T  N29   N  NH1   0  -0.633   1.7630  -0.4557   0.1105
 L3T  O27   O  O     0  -0.484   4.1499  -1.2787   1.1198
 L3T  N15   N  NH1   0  -0.623   5.2793  -0.2139  -0.5321

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 L3T  C5    C1    aromatic  1.406  0.020  1.406
 L3T  N2    C1    aromatic  1.375  0.020  1.375
 L3T  C1    C9    aromatic  1.390  0.020  1.390
 L3T  C3    N2    aromatic  1.339  0.020  1.339
 L3T  C4    C3    aromatic  1.389  0.020  1.389
 L3T  C3    H3    single    0.930  0.020  1.080
 L3T  C10   C4    single    1.437  0.020  1.437
 L3T  C4    C5    aromatic  1.446  0.020  1.446
 L3T  C5    C6    aromatic  1.398  0.020  1.398
 L3T  C6    C7    aromatic  1.383  0.020  1.383
 L3T  C6    H6    single    0.930  0.020  1.080
 L3T  C7    C8    aromatic  1.401  0.020  1.401
 L3T  C7    H7    single    0.930  0.020  1.080
 L3T  C9    C8    aromatic  1.382  0.020  1.382
 L3T  C8    H8    single    0.930  0.020  1.080
 L3T  C9    H9    single    0.930  0.020  1.080
 L3T  C11   C10   single    1.542  0.020  1.542
 L3T  C10   O12   double    1.221  0.020  1.221
 L3T  N24   C11   single    1.336  0.020  1.336
 L3T  O13   C11   double    1.219  0.020  1.219
 L3T  C33   N14   aromatic  1.329  0.020  1.329
 L3T  N14   C32   aromatic  1.327  0.020  1.327
 L3T  C16   N15   single    1.449  0.020  1.449
 L3T  N15   C25   single    1.338  0.020  1.338
 L3T  N15   HN15  single    0.860  0.020  1.020
 L3T  C16   C17   single    1.507  0.020  1.507
 L3T  C16   H16   single    0.970  0.020  1.090
 L3T  C16   H16A  single    0.970  0.020  1.090
 L3T  C18   C17   aromatic  1.403  0.020  1.403
 L3T  C17   C22   aromatic  1.391  0.020  1.391
 L3T  CL23  C18   single    1.501  0.020  1.501
 L3T  C18   C19   aromatic  1.392  0.020  1.392
 L3T  C19   C20   aromatic  1.389  0.020  1.389
 L3T  C19   H19   single    0.930  0.020  1.080
 L3T  C20   C21   aromatic  1.386  0.020  1.386
 L3T  C20   H20   single    0.930  0.020  1.080
 L3T  C22   C21   aromatic  1.388  0.020  1.388
 L3T  C21   H21   single    0.930  0.020  1.080
 L3T  C22   H22   single    0.930  0.020  1.080
 L3T  CL23  HL23  single    0.970  0.020  1.090
 L3T  CL23  HL2A  single    0.970  0.020  1.090
 L3T  CL23  HL2B  single    0.970  0.020  1.090
 L3T  C36   N24   single    1.439  0.020  1.439
 L3T  N24   HN24  single    0.860  0.020  1.020
 L3T  O27   C25   double    1.221  0.020  1.221
 L3T  C25   C26   single    1.527  0.020  1.527
 L3T  C28   C26   single    1.545  0.020  1.545
 L3T  C26   N29   single    1.437  0.020  1.437
 L3T  C26   H26   single    0.970  0.020  1.090
 L3T  C28   C30   single    1.498  0.020  1.498
 L3T  C28   H28   single    0.970  0.020  1.090
 L3T  C28   H28A  single    0.970  0.020  1.090
 L3T  N29   C35   single    1.342  0.020  1.342
 L3T  N29   HN29  single    0.860  0.020  1.020
 L3T  C34   C30   aromatic  1.390  0.020  1.390
 L3T  C30   C31   aromatic  1.390  0.020  1.390
 L3T  C31   C32   aromatic  1.387  0.020  1.387
 L3T  C31   H31   single    0.930  0.020  1.080
 L3T  C32   H32   single    0.930  0.020  1.080
 L3T  C34   C33   aromatic  1.385  0.020  1.385
 L3T  C33   H33   single    0.930  0.020  1.080
 L3T  C34   H34   single    0.930  0.020  1.080
 L3T  O37   C35   double    1.218  0.020  1.218
 L3T  C35   C36   single    1.528  0.020  1.528
 L3T  C38   C36   single    1.525  0.020  1.525
 L3T  C36   H36   single    0.970  0.020  1.090
 L3T  C38   C39   single    1.518  0.020  1.518
 L3T  C38   H38   single    0.970  0.020  1.090
 L3T  C38   H38A  single    0.970  0.020  1.090
 L3T  N40   C39   single    1.341  0.020  1.341
 L3T  C39   O41   double    1.222  0.020  1.222
 L3T  N40   C42   single    1.445  0.020  1.445
 L3T  N40   HN40  single    0.860  0.020  1.020
 L3T  C43   C42   single    1.538  0.020  1.538
 L3T  C42   H42   single    0.970  0.020  1.090
 L3T  C42   H42A  single    0.970  0.020  1.090
 L3T  C44   C43   single    1.529  0.020  1.529
 L3T  C46   C43   single    1.529  0.020  1.529
 L3T  C43   C45   single    1.528  0.020  1.528
 L3T  C44   H44   single    0.970  0.020  1.090
 L3T  C44   H44A  single    0.970  0.020  1.090
 L3T  C44   H44B  single    0.970  0.020  1.090
 L3T  C45   H45   single    0.970  0.020  1.090
 L3T  C45   H45A  single    0.970  0.020  1.090
 L3T  C45   H45B  single    0.970  0.020  1.090
 L3T  C46   H46   single    0.970  0.020  1.090
 L3T  C46   H46A  single    0.970  0.020  1.090
 L3T  C46   H46B  single    0.970  0.020  1.090
 L3T  N2    HN2   single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 L3T  C9    C1    C5    123.14  3.000
 L3T  C9    C1    N2    129.46  3.000
 L3T  C5    C1    N2    107.40  3.000
 L3T  HN2   N2    C3    124.26  3.000
 L3T  HN2   N2    C1    125.34  3.000
 L3T  C3    N2    C1    110.40  3.000
 L3T  H3    C3    C4    129.99  3.000
 L3T  H3    C3    N2    120.35  3.000
 L3T  C4    C3    N2    109.66  3.000
 L3T  C10   C4    C5    124.78  3.000
 L3T  C5    C4    C3    106.02  3.000
 L3T  C10   C4    C3    129.18  3.000
 L3T  C6    C5    C4    134.92  3.000
 L3T  C6    C5    C1    118.57  3.000
 L3T  C4    C5    C1    106.51  3.000
 L3T  H6    C6    C7    120.21  3.000
 L3T  H6    C6    C5    121.05  3.000
 L3T  C7    C6    C5    118.74  3.000
 L3T  H7    C7    C8    119.12  3.000
 L3T  H7    C7    C6    119.36  3.000
 L3T  C8    C7    C6    121.51  3.000
 L3T  H8    C8    C9    119.44  3.000
 L3T  H8    C8    C7    119.61  3.000
 L3T  C9    C8    C7    120.95  3.000
 L3T  H9    C9    C8    121.48  3.000
 L3T  H9    C9    C1    121.43  3.000
 L3T  C8    C9    C1    117.09  3.000
 L3T  O12   C10   C11   117.92  3.000
 L3T  O12   C10   C4    122.48  3.000
 L3T  C11   C10   C4    119.60  3.000
 L3T  N24   C11   O13   125.08  3.000
 L3T  O13   C11   C10   122.71  3.000
 L3T  N24   C11   C10   112.22  3.000
 L3T  C33   N14   C32   117.18  3.000
 L3T  H16A  C16   H16   106.61  3.000
 L3T  H16A  C16   C17   109.53  3.000
 L3T  H16   C16   C17   111.21  3.000
 L3T  H16A  C16   N15   109.38  3.000
 L3T  H16   C16   N15   108.03  3.000
 L3T  C17   C16   N15   111.93  3.000
 L3T  C22   C17   C18   119.59  3.000
 L3T  C22   C17   C16   118.96  3.000
 L3T  C18   C17   C16   121.45  3.000
 L3T  CL23  C18   C19   119.55  3.000
 L3T  C19   C18   C17   118.49  3.000
 L3T  CL23  C18   C17   121.95  3.000
 L3T  H19   C19   C20   119.34  3.000
 L3T  H19   C19   C18   119.07  3.000
 L3T  C20   C19   C18   121.58  3.000
 L3T  H20   C20   C21   120.38  3.000
 L3T  H20   C20   C19   119.89  3.000
 L3T  C21   C20   C19   119.73  3.000
 L3T  H21   C21   C22   120.13  3.000
 L3T  H21   C21   C20   120.58  3.000
 L3T  C22   C21   C20   119.30  3.000
 L3T  H22   C22   C21   119.57  3.000
 L3T  H22   C22   C17   119.14  3.000
 L3T  C21   C22   C17   121.30  3.000
 L3T  HL2B  CL23  HL2A  107.04  3.000
 L3T  HL2B  CL23  HL23  107.02  3.000
 L3T  HL2A  CL23  HL23  107.68  3.000
 L3T  HL2B  CL23  C18   111.24  3.000
 L3T  HL2A  CL23  C18   110.95  3.000
 L3T  HL23  CL23  C18   112.64  3.000
 L3T  HN24  N24   C36   118.32  3.000
 L3T  HN24  N24   C11   117.50  3.000
 L3T  C36   N24   C11   123.74  3.000
 L3T  O27   C25   C26   121.12  3.000
 L3T  C26   C25   N15   114.26  3.000
 L3T  O27   C25   N15   124.57  3.000
 L3T  H26   C26   N29   107.94  3.000
 L3T  H26   C26   C28   108.92  3.000
 L3T  N29   C26   C28   111.20  3.000
 L3T  H26   C26   C25   110.06  3.000
 L3T  N29   C26   C25   109.48  3.000
 L3T  C28   C26   C25   109.24  3.000
 L3T  H28A  C28   H28   107.38  3.000
 L3T  H28A  C28   C30   110.23  3.000
 L3T  H28   C28   C30   110.28  3.000
 L3T  H28A  C28   C26   108.83  3.000
 L3T  H28   C28   C26   109.04  3.000
 L3T  C30   C28   C26   110.99  3.000
 L3T  C34   C30   C31   117.21  3.000
 L3T  C31   C30   C28   121.48  3.000
 L3T  C34   C30   C28   121.26  3.000
 L3T  H31   C31   C32   119.70  3.000
 L3T  H31   C31   C30   121.14  3.000
 L3T  C32   C31   C30   119.16  3.000
 L3T  H32   C32   C31   119.77  3.000
 L3T  H32   C32   N14   116.59  3.000
 L3T  C31   C32   N14   123.64  3.000
 L3T  H33   C33   C34   119.88  3.000
 L3T  H33   C33   N14   116.55  3.000
 L3T  C34   C33   N14   123.57  3.000
 L3T  H34   C34   C33   119.81  3.000
 L3T  H34   C34   C30   120.96  3.000
 L3T  C33   C34   C30   119.23  3.000
 L3T  O37   C35   C36   121.13  3.000
 L3T  C36   C35   N29   114.44  3.000
 L3T  O37   C35   N29   124.41  3.000
 L3T  H36   C36   C38   109.00  3.000
 L3T  H36   C36   C35   110.32  3.000
 L3T  C38   C36   C35   109.71  3.000
 L3T  H36   C36   N24   107.78  3.000
 L3T  C38   C36   N24   110.94  3.000
 L3T  C35   C36   N24   109.06  3.000
 L3T  H38A  C38   H38   106.65  3.000
 L3T  H38A  C38   C39   107.59  3.000
 L3T  H38   C38   C39   111.71  3.000
 L3T  H38A  C38   C36   109.04  3.000
 L3T  H38   C38   C36   110.51  3.000
 L3T  C39   C38   C36   111.17  3.000
 L3T  O41   C39   N40   123.98  3.000
 L3T  O41   C39   C38   121.32  3.000
 L3T  N40   C39   C38   114.69  3.000
 L3T  HN40  N40   C42   117.42  3.000
 L3T  HN40  N40   C39   118.00  3.000
 L3T  C42   N40   C39   124.56  3.000
 L3T  H42A  C42   H42   106.97  3.000
 L3T  H42A  C42   C43   109.13  3.000
 L3T  H42   C42   C43   109.74  3.000
 L3T  H42A  C42   N40   107.89  3.000
 L3T  H42   C42   N40   108.26  3.000
 L3T  C43   C42   N40   114.56  3.000
 L3T  C46   C43   C45   109.64  3.000
 L3T  C45   C43   C44   109.52  3.000
 L3T  C46   C43   C44   109.50  3.000
 L3T  C45   C43   C42   110.71  3.000
 L3T  C46   C43   C42   107.32  3.000
 L3T  C44   C43   C42   110.12  3.000
 L3T  H44B  C44   H44A  107.58  3.000
 L3T  H44B  C44   H44   107.97  3.000
 L3T  H44A  C44   H44   107.12  3.000
 L3T  H44B  C44   C43   111.53  3.000
 L3T  H44A  C44   C43   110.76  3.000
 L3T  H44   C44   C43   111.68  3.000
 L3T  H45B  C45   H45A  107.21  3.000
 L3T  H45B  C45   H45   107.94  3.000
 L3T  H45A  C45   H45   107.78  3.000
 L3T  H45B  C45   C43   111.60  3.000
 L3T  H45A  C45   C43   110.45  3.000
 L3T  H45   C45   C43   111.67  3.000
 L3T  H46B  C46   H46A  107.56  3.000
 L3T  H46B  C46   H46   107.75  3.000
 L3T  H46A  C46   H46   107.53  3.000
 L3T  H46B  C46   C43   111.48  3.000
 L3T  H46A  C46   C43   110.74  3.000
 L3T  H46   C46   C43   111.59  3.000
 L3T  HN29  N29   C35   119.17  3.000
 L3T  HN29  N29   C26   117.03  3.000
 L3T  C35   N29   C26   123.50  3.000
 L3T  HN15  N15   C25   118.50  3.000
 L3T  HN15  N15   C16   116.73  3.000
 L3T  C25   N15   C16   124.64  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 L3T  CONST_01  C3    C4    C5   C1      0.00   0.0  0
 L3T  CONST_02  C7    C6    C5   C1      0.00   0.0  0
 L3T  CONST_03  C4    C3    N2   C1      0.00   0.0  0
 L3T  CONST_04  C7    C8    C9   C1      0.00   0.0  0
 L3T  CONST_05  C4    C5    C1   N2      0.00   0.0  0
 L3T  CONST_06  C6    C5    C1   N2    180.00   0.0  0
 L3T  CONST_07  C8    C9    C1   N2    180.00   0.0  0
 L3T  CONST_08  C5    C4    C3   N2      0.00   0.0  0
 L3T  CONST_09  C5    C1    N2   C3      0.00   0.0  0
 L3T  CONST_10  C9    C1    N2   C3    180.00   0.0  0
 L3T  CONST_11  C6    C5    C4   C3    180.00   0.0  0
 L3T  CONST_12  C9    C1    C5   C4    180.00   0.0  0
 L3T  CONST_13  C7    C6    C5   C4    180.00   0.0  0
 L3T  CONST_14  C8    C9    C1   C5      0.00   0.0  0
 L3T  CONST_15  C8    C7    C6   C5      0.00   0.0  0
 L3T  CONST_16  C9    C1    C5   C6      0.00   0.0  0
 L3T  CONST_17  C9    C8    C7   C6      0.00   0.0  0
 L3T  CONST_18  C30   C34   C33  N14     0.00   0.0  0
 L3T  CONST_19  C30   C31   C32  N14     0.00   0.0  0
 L3T  CONST_20  C20   C19   C18  C17     0.00   0.0  0
 L3T  CONST_21  C20   C21   C22  C17     0.00   0.0  0
 L3T  CONST_22  C21   C22   C17  C18     0.00   0.0  0
 L3T  CONST_23  C21   C20   C19  C18     0.00   0.0  0
 L3T  CONST_24  C22   C17   C18  C19     0.00   0.0  0
 L3T  CONST_25  C22   C21   C20  C19     0.00   0.0  0
 L3T  CONST_26  C33   C34   C30  C31     0.00   0.0  0
 L3T  CONST_27  C33   N14   C32  C31     0.00   0.0  0
 L3T  CONST_28  C34   C33   N14  C32     0.00   0.0  0
 L3T  CONST_29  C34   C30   C31  C32     0.00   0.0  0
 L3T  CONST_30  C10   C4    C5   C1    180.00   0.0  0
 L3T  CONST_31  C10   C4    C3   N2    180.00   0.0  0
 L3T  CONST_32  C10   C4    C5   C6      0.00   0.0  0
 L3T  CONST_33  C19   C18   C17  C16   180.00   0.0  0
 L3T  CONST_34  C21   C22   C17  C16   180.00   0.0  0
 L3T  CONST_35  CL23  C18   C19  C20   180.00   0.0  0
 L3T  CONST_36  CL23  C18   C17  C22   180.00   0.0  0
 L3T  CONST_37  C33   C34   C30  C28   180.00   0.0  0
 L3T  CONST_38  C32   C31   C30  C28   180.00   0.0  0
 L3T  CONST_39  H6    C6    C5   C1    180.00   0.0  0
 L3T  CONST_40  H3    C3    N2   C1    180.00   0.0  0
 L3T  CONST_41  H8    C8    C9   C1    180.00   0.0  0
 L3T  CONST_42  H9    C9    C1   N2      0.00   0.0  0
 L3T  CONST_43  HN2   N2    C3   C4    180.00   0.0  0
 L3T  CONST_44  H7    C7    C6   C5    180.00   0.0  0
 L3T  CONST_45  H34   C34   C33  N14   180.00   0.0  0
 L3T  CONST_46  H31   C31   C32  N14   180.00   0.0  0
 L3T  CONST_47  H19   C19   C18  C17   180.00   0.0  0
 L3T  CONST_48  H21   C21   C22  C17   180.00   0.0  0
 L3T  CONST_49  H22   C22   C17  C18   180.00   0.0  0
 L3T  CONST_50  H20   C20   C19  C18   180.00   0.0  0
 L3T  CONST_51  H33   C33   C34  C30   180.00   0.0  0
 L3T  CONST_52  H32   C32   C31  C30   180.00   0.0  0
 L3T  CONST_53  C36   N24   C11  C10   180.00   0.0  0
 L3T  CONST_54  C36   N24   C11  O13     0.00   0.0  0
 L3T  CONST_55  O27   C25   N15  C16     0.00   0.0  0
 L3T  CONST_56  C26   C25   N15  C16   180.00   0.0  0
 L3T  CONST_57  O37   C35   N29  C26     0.00   0.0  0
 L3T  CONST_58  C36   C35   N29  C26   180.00   0.0  0
 L3T  CONST_59  C42   N40   C39  C38   180.00   0.0  0
 L3T  CONST_60  C42   N40   C39  O41     0.00   0.0  0
 L3T  CONST_61  HN24  N24   C11  C10     0.00   0.0  0
 L3T  CONST_62  HN15  N15   C25  C26     0.00   0.0  0
 L3T  CONST_63  HN29  N29   C35  C36     0.00   0.0  0
 L3T  CONST_64  HN40  N40   C39  C38     0.00   0.0  0
 L3T  Var_01    C11   C10   C4   C3      0.74  30.0  2
 L3T  Var_02    C18   C17   C16  N15    68.71  30.0  2
 L3T  Var_03    C34   C30   C28  C26   -85.95  30.0  2
 L3T  Var_04    HL23  CL23  C18  C17    40.46  30.0  2
 L3T  Var_05    N24   C11   C10  C4   -172.94  30.0  2
 L3T  Var_06    C25   N15   C16  C17  -131.48  30.0  3
 L3T  Var_07    N40   C39   C38  C36   142.68  30.0  3
 L3T  Var_08    C43   C42   N40  C39  -100.63  30.0  3
 L3T  Var_09    C44   C43   C42  N40   -60.47  30.0  2
 L3T  Var_10    H44   C44   C43  C42    64.21  30.0  3
 L3T  Var_11    H46   C46   C43  C42    59.97  30.0  3
 L3T  Var_12    H45   C45   C43  C42    56.49  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 L3T  chir_01  C26  C25  C28  N29  positiv
 L3T  chir_02  C36  N24  C35  C38  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 L3T  plan-1  C16   0.020
 L3T  plan-1  C17   0.020
 L3T  plan-1  C18   0.020
 L3T  plan-1  C19   0.020
 L3T  plan-1  C20   0.020
 L3T  plan-1  C21   0.020
 L3T  plan-1  C22   0.020
 L3T  plan-1  CL23  0.020
 L3T  plan-1  H19   0.020
 L3T  plan-1  H20   0.020
 L3T  plan-1  H21   0.020
 L3T  plan-1  H22   0.020
 L3T  plan-2  N14   0.020
 L3T  plan-2  C28   0.020
 L3T  plan-2  C30   0.020
 L3T  plan-2  C31   0.020
 L3T  plan-2  C32   0.020
 L3T  plan-2  C33   0.020
 L3T  plan-2  C34   0.020
 L3T  plan-2  H31   0.020
 L3T  plan-2  H32   0.020
 L3T  plan-2  H33   0.020
 L3T  plan-2  H34   0.020
 L3T  plan-3  C1    0.020
 L3T  plan-3  N2    0.020
 L3T  plan-3  C3    0.020
 L3T  plan-3  C4    0.020
 L3T  plan-3  C5    0.020
 L3T  plan-3  C6    0.020
 L3T  plan-3  C7    0.020
 L3T  plan-3  C8    0.020
 L3T  plan-3  C9    0.020
 L3T  plan-3  C10   0.020
 L3T  plan-3  H3    0.020
 L3T  plan-3  H6    0.020
 L3T  plan-3  H7    0.020
 L3T  plan-3  H8    0.020
 L3T  plan-3  H9    0.020
 L3T  plan-3  HN2   0.020
 L3T  plan-4  C10   0.020
 L3T  plan-4  C11   0.020
 L3T  plan-4  O13   0.020
 L3T  plan-4  N24   0.020
 L3T  plan-4  C36   0.020
 L3T  plan-4  HN24  0.020
 L3T  plan-5  C16   0.020
 L3T  plan-5  C25   0.020
 L3T  plan-5  C26   0.020
 L3T  plan-5  HN15  0.020
 L3T  plan-5  O27   0.020
 L3T  plan-5  N15   0.020
 L3T  plan-6  C26   0.020
 L3T  plan-6  C35   0.020
 L3T  plan-6  C36   0.020
 L3T  plan-6  O37   0.020
 L3T  plan-6  HN29  0.020
 L3T  plan-6  N29   0.020
 L3T  plan-7  C38   0.020
 L3T  plan-7  C39   0.020
 L3T  plan-7  N40   0.020
 L3T  plan-7  O41   0.020
 L3T  plan-7  C42   0.020
 L3T  plan-7  HN40  0.020
 L3T  plan-8  C4    0.020
 L3T  plan-8  C10   0.020
 L3T  plan-8  C11   0.020
 L3T  plan-8  O12   0.020

